1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole

C14H12ClN3O3S — CID 9267321

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C14H12ClN3O3S/c1-9-7-13(21-2)14(8-10(9)15)22(19,20)18-12-6-4-3-5-11(12)16-17-18/h3-8H,1-2H3
InChIKeyFHOPOBHDSHPJMT-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.64
Rot. Bonds3

About 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole

1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole (PubChem CID 9267321) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole
PubChem CID9267321
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C14H12ClN3O3S/c1-9-7-13(21-2)14(8-10(9)15)22(19,20)18-12-6-4-3-5-11(12)16-17-18/h3-8H,1-2H3
InChIKeyFHOPOBHDSHPJMT-UHFFFAOYSA-N
XLogP2.64
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole (CID 9267321) is 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole is COc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole?
The InChIKey is FHOPOBHDSHPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-9-7-13(21-2)14(8-10(9)15)22(19,20)18-12-6-4-3-5-11(12)16-17-18/h3-8H,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole?
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole has a molecular weight of 337.79 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 9267321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).